Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:16:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 10 1855 1855 276 Max 36 36 11 1866 1866 283 Sum 1285 1285 367 66965 66965 10031 bravais-lattice index = 14 lattice parameter (alat) = 6.7493 a.u. unit-cell volume = 473.3656 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.749326 celldm(2)= 1.000000 celldm(3)= 1.777808 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.777808 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.562491 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8889038 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8889038 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8889038 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8889038 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8889038 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8889038 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8889038 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8889038 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8889038 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8889038 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8889038 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8889038 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1406226), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2812453), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1406226), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.2812453), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1406226), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.2812453), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1406226), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.2812453), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1406226), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2812453), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1406226), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2812453), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1406226), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.2812453), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1406226), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.2812453), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1406226), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2812453), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1406226), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2812453), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 66965 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 474, 36) NL pseudopotentials 0.41 Mb ( 237, 112) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1864) G-vector shells 0.01 Mb ( 926) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 474, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.12 Mb ( 112, 2, 36) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 27.97233, renormalised to 28.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 18.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 6.0 secs total energy = -129.65418749 Ry Harris-Foulkes estimate = -130.58892769 Ry estimated scf accuracy < 1.26305526 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-03, avg # of iterations = 3.2 total cpu time spent up to now is 9.5 secs total energy = -129.78311808 Ry Harris-Foulkes estimate = -130.98880301 Ry estimated scf accuracy < 3.07873265 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-03, avg # of iterations = 2.1 total cpu time spent up to now is 12.5 secs total energy = -130.29032635 Ry Harris-Foulkes estimate = -130.29202806 Ry estimated scf accuracy < 0.00902558 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-05, avg # of iterations = 3.7 total cpu time spent up to now is 16.0 secs total energy = -130.29219933 Ry Harris-Foulkes estimate = -130.29277592 Ry estimated scf accuracy < 0.00192236 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-06, avg # of iterations = 2.2 total cpu time spent up to now is 18.7 secs total energy = -130.29229546 Ry Harris-Foulkes estimate = -130.29229937 Ry estimated scf accuracy < 0.00002015 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-08, avg # of iterations = 3.2 total cpu time spent up to now is 22.3 secs total energy = -130.29230624 Ry Harris-Foulkes estimate = -130.29231248 Ry estimated scf accuracy < 0.00002079 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 24.9 secs total energy = -130.29230739 Ry Harris-Foulkes estimate = -130.29230776 Ry estimated scf accuracy < 0.00000093 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-09, avg # of iterations = 2.7 total cpu time spent up to now is 28.0 secs total energy = -130.29230768 Ry Harris-Foulkes estimate = -130.29230771 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 30.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8307 PWs) bands (ev): -41.0663 -41.0663 -40.9641 -40.9641 -40.8926 -40.8926 -40.7964 -40.7964 -40.2823 -40.2823 -40.2815 -40.2815 -8.0212 -8.0212 -7.8292 -7.8292 0.7284 0.7284 3.3304 3.3304 3.5481 3.5481 3.5578 3.5578 3.9258 3.9258 3.9363 3.9363 6.5342 6.5342 9.7307 9.7307 10.2230 10.2230 11.0649 11.0655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1406 ( 8307 PWs) bands (ev): -41.0563 -41.0563 -40.9900 -40.9900 -40.8676 -40.8676 -40.8055 -40.8055 -40.2822 -40.2822 -40.2816 -40.2816 -7.9945 -7.9945 -7.8588 -7.8588 0.9954 0.9954 2.7365 2.7365 3.6031 3.6031 3.6129 3.6129 3.8706 3.8706 3.8810 3.8810 7.0809 7.0809 8.9735 8.9735 10.9096 10.9097 10.9917 10.9920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2812 ( 8366 PWs) bands (ev): -41.0285 -41.0285 -41.0285 -41.0285 -40.8312 -40.8312 -40.8312 -40.8312 -40.2819 -40.2819 -40.2819 -40.2819 -7.9282 -7.9282 -7.9282 -7.9282 1.7381 1.7381 1.7381 1.7381 3.7368 3.7368 3.7368 3.7368 3.7469 3.7469 3.7469 3.7469 8.0276 8.0276 8.0276 8.0276 11.0810 11.4257 11.4261 11.4263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 8323 PWs) bands (ev): -41.0582 -41.0582 -40.9581 -40.9581 -40.8962 -40.8962 -40.8018 -40.8018 -40.2840 -40.2840 -40.2830 -40.2830 -7.9861 -7.9861 -7.8063 -7.8063 0.8497 0.8497 3.0731 3.0731 3.2857 3.2857 3.3142 3.3142 3.5074 3.5074 3.8484 3.8484 6.8925 6.8925 9.2567 9.2567 10.2376 10.2376 10.6175 10.6175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1406 ( 8333 PWs) bands (ev): -41.0486 -41.0486 -40.9843 -40.9843 -40.8709 -40.8709 -40.8106 -40.8106 -40.2839 -40.2839 -40.2831 -40.2831 -7.9610 -7.9610 -7.8339 -7.8339 1.1003 1.1003 2.6942 2.6942 3.1888 3.1888 3.3625 3.3625 3.5161 3.5161 3.7600 3.7600 7.2937 7.2937 8.7994 8.7994 10.3941 10.3941 10.6926 10.6926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2812 ( 8332 PWs) bands (ev): -41.0218 -41.0218 -41.0218 -41.0218 -40.8354 -40.8354 -40.8354 -40.8354 -40.2835 -40.2835 -40.2835 -40.2835 -7.8987 -7.8987 -7.8987 -7.8987 1.7907 1.7907 1.7907 1.7907 3.3547 3.3547 3.3547 3.3547 3.5555 3.5555 3.5555 3.5555 8.0429 8.0429 8.0429 8.0429 10.5849 10.5849 10.5849 10.5849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8349 PWs) bands (ev): -41.0363 -41.0363 -40.9418 -40.9418 -40.9070 -40.9070 -40.8169 -40.8169 -40.2883 -40.2883 -40.2864 -40.2864 -7.8952 -7.8952 -7.7517 -7.7517 1.2078 1.2078 2.1060 2.1060 2.7673 2.7673 2.7967 2.7967 3.2293 3.2293 3.5909 3.5909 7.4251 7.4251 8.0459 8.0459 10.0468 10.0468 11.1572 11.1572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1406 ( 8351 PWs) bands (ev): -41.0278 -41.0278 -40.9696 -40.9696 -40.8798 -40.8798 -40.8247 -40.8247 -40.2880 -40.2880 -40.2867 -40.2867 -7.8747 -7.8747 -7.7733 -7.7733 1.3843 1.3843 2.1233 2.1233 2.6253 2.6253 2.8978 2.8978 3.0602 3.0602 3.4567 3.4567 7.4458 7.4458 8.0144 8.0144 10.2223 10.2223 11.0512 11.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2812 ( 8342 PWs) bands (ev): -41.0039 -41.0039 -41.0039 -41.0039 -40.8470 -40.8470 -40.8470 -40.8470 -40.2874 -40.2874 -40.2874 -40.2874 -7.8246 -7.8246 -7.8246 -7.8246 1.8193 1.8193 1.8193 1.8193 2.7187 2.7187 2.7187 2.7187 3.1613 3.1613 3.1613 3.1613 7.7104 7.7104 7.7104 7.7104 10.6834 10.6834 10.6834 10.6834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 8367 PWs) bands (ev): -41.0082 -41.0082 -40.9239 -40.9239 -40.9198 -40.9198 -40.8376 -40.8376 -40.2928 -40.2928 -40.2897 -40.2897 -7.7896 -7.7896 -7.7032 -7.7032 1.3362 1.3362 1.7690 1.7690 2.1539 2.1539 2.4078 2.4078 2.9651 2.9651 3.3343 3.3343 6.9471 6.9471 7.7868 7.7868 10.0643 10.0643 10.7619 10.7619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1406 ( 8363 PWs) bands (ev): -41.0015 -41.0015 -40.9546 -40.9546 -40.8894 -40.8894 -40.8440 -40.8440 -40.2923 -40.2923 -40.2902 -40.2902 -7.7768 -7.7768 -7.7157 -7.7157 1.3516 1.3516 1.7175 1.7175 2.2487 2.2487 2.5224 2.5224 2.9257 2.9257 3.1720 3.1720 6.8908 6.8908 7.5999 7.5999 10.3793 10.3793 11.1067 11.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2812 ( 8372 PWs) bands (ev): -40.9826 -40.9826 -40.9826 -40.9826 -40.8621 -40.8621 -40.8621 -40.8621 -40.2912 -40.2912 -40.2912 -40.2912 -7.7461 -7.7461 -7.7461 -7.7461 1.4901 1.4901 1.4901 1.4901 2.6353 2.6353 2.6353 2.6353 2.8242 2.8242 2.8242 2.8242 7.1294 7.1294 7.1294 7.1294 11.0917 11.0917 11.0917 11.0917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8392 PWs) bands (ev): -40.9915 -40.9915 -40.9359 -40.9359 -40.9063 -40.9063 -40.8506 -40.8506 -40.2947 -40.2947 -40.2911 -40.2911 -7.7333 -7.7333 -7.6929 -7.6929 1.0527 1.0527 1.9208 1.9208 2.2650 2.2650 2.3649 2.3649 2.4943 2.4943 3.2325 3.2325 6.5316 6.5316 7.9166 7.9166 10.0922 10.0922 10.5296 10.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1406 ( 8370 PWs) bands (ev): -40.9863 -40.9863 -40.9512 -40.9512 -40.8910 -40.8910 -40.8558 -40.8558 -40.2942 -40.2942 -40.2916 -40.2916 -7.7268 -7.7268 -7.6983 -7.6983 1.1002 1.1002 1.6269 1.6269 2.3835 2.3835 2.4934 2.4934 2.7034 2.7034 3.0612 3.0612 6.5239 6.5239 7.5295 7.5295 10.4771 10.4771 10.9221 10.9221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2812 ( 8372 PWs) bands (ev): -40.9718 -40.9718 -40.9718 -40.9718 -40.8703 -40.8703 -40.8703 -40.8703 -40.2929 -40.2929 -40.2929 -40.2929 -7.7121 -7.7121 -7.7121 -7.7121 1.2831 1.2831 1.2831 1.2831 2.6963 2.6963 2.6963 2.6963 2.7218 2.7218 2.7218 2.7218 6.8474 6.8474 6.8474 6.8474 11.2818 11.2818 11.2818 11.2818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 8345 PWs) bands (ev): -41.0431 -41.0431 -40.9469 -40.9469 -40.9034 -40.9034 -40.8121 -40.8121 -40.2870 -40.2870 -40.2854 -40.2854 -7.9230 -7.9230 -7.7673 -7.7673 1.0900 1.0900 2.5434 2.5434 2.5866 2.5866 3.1371 3.1371 3.2691 3.2691 3.6309 3.6309 7.3470 7.3470 8.3398 8.3398 10.4729 10.4729 10.4886 10.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1406 ( 8348 PWs) bands (ev): -41.0343 -41.0343 -40.9741 -40.9741 -40.8770 -40.8770 -40.8202 -40.8202 -40.2868 -40.2868 -40.2857 -40.2857 -7.9009 -7.9009 -7.7909 -7.7909 1.2986 1.2986 2.4136 2.4136 2.6709 2.6709 3.0201 3.0201 3.1704 3.1704 3.4935 3.4935 7.5366 7.5366 8.2494 8.2494 10.4098 10.4098 10.4762 10.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2812 ( 8340 PWs) bands (ev): -41.0095 -41.0095 -41.0095 -41.0095 -40.8433 -40.8433 -40.8433 -40.8433 -40.2862 -40.2862 -40.2862 -40.2862 -7.8467 -7.8467 -7.8467 -7.8467 1.8459 1.8459 1.8461 1.8461 2.8796 2.8796 2.8824 2.8824 3.2159 3.2159 3.2187 3.2187 7.9286 7.9286 7.9296 7.9296 10.4394 10.4394 10.4401 10.4401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 8364 PWs) bands (ev): -41.0176 -41.0176 -40.9272 -40.9272 -40.9177 -40.9177 -40.8305 -40.8305 -40.2915 -40.2915 -40.2887 -40.2887 -7.8238 -7.8238 -7.7147 -7.7147 1.5541 1.5541 1.6890 1.6890 2.1225 2.1225 2.5429 2.5429 3.1280 3.1280 3.3555 3.3555 7.0663 7.0663 7.9164 7.9164 10.3498 10.3498 11.2021 11.2021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1406 ( 8354 PWs) bands (ev): -41.0103 -41.0103 -40.9587 -40.9587 -40.8867 -40.8867 -40.8374 -40.8374 -40.2911 -40.2911 -40.2891 -40.2891 -7.8079 -7.8079 -7.7307 -7.7307 1.5633 1.5633 1.7783 1.7783 2.2229 2.2229 2.5552 2.5552 2.9929 2.9929 3.1628 3.1628 7.2235 7.2235 7.8088 7.8088 10.2817 10.2817 10.9944 10.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2812 ( 8346 PWs) bands (ev): -40.9894 -40.9894 -40.9894 -40.9894 -40.8571 -40.8571 -40.8571 -40.8571 -40.2901 -40.2901 -40.2901 -40.2901 -7.7694 -7.7694 -7.7694 -7.7694 1.6925 1.6925 1.6929 1.6929 2.5741 2.5741 2.5777 2.5777 2.8094 2.8094 2.8132 2.8132 7.5427 7.5427 7.5443 7.5443 10.5279 10.5279 10.5283 10.5283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 8373 PWs) bands (ev): -40.9919 -40.9919 -40.9355 -40.9355 -40.9063 -40.9063 -40.8506 -40.8506 -40.2948 -40.2948 -40.2910 -40.2910 -7.7382 -7.7382 -7.6870 -7.6870 1.1693 1.1693 1.8850 1.8850 2.1144 2.1144 2.1684 2.1684 2.7807 2.7807 3.1764 3.1764 6.2229 6.2229 8.3020 8.3020 10.3162 10.3163 11.0642 11.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1406 ( 8362 PWs) bands (ev): -40.9867 -40.9867 -40.9510 -40.9510 -40.8908 -40.8908 -40.8557 -40.8557 -40.2942 -40.2942 -40.2915 -40.2915 -7.7303 -7.7303 -7.6940 -7.6940 1.2179 1.2179 1.6663 1.6663 2.1988 2.1988 2.3840 2.3840 2.7986 2.7986 2.9733 2.9733 6.4871 6.4871 7.9029 7.9029 10.2093 10.2093 11.4836 11.4836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2812 ( 8368 PWs) bands (ev): -40.9720 -40.9720 -40.9720 -40.9720 -40.8701 -40.8701 -40.8701 -40.8701 -40.2929 -40.2929 -40.2929 -40.2929 -7.7117 -7.7117 -7.7117 -7.7117 1.3844 1.3844 1.3853 1.3853 2.4802 2.4802 2.4803 2.4803 2.7292 2.7292 2.7299 2.7299 7.1310 7.1310 7.1329 7.1329 10.6391 10.6391 10.6406 10.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8365 PWs) bands (ev): -40.9924 -40.9924 -40.9350 -40.9350 -40.9063 -40.9063 -40.8505 -40.8505 -40.2949 -40.2949 -40.2909 -40.2909 -7.7423 -7.7423 -7.6820 -7.6820 1.3942 1.3942 1.6567 1.6567 2.0567 2.0567 2.0817 2.0817 2.9694 2.9694 3.1187 3.1187 5.9357 5.9357 8.7625 8.7625 10.8103 10.8103 11.1082 11.1082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1406 ( 8358 PWs) bands (ev): -40.9870 -40.9870 -40.9509 -40.9509 -40.8907 -40.8907 -40.8556 -40.8556 -40.2943 -40.2943 -40.2915 -40.2915 -7.7331 -7.7331 -7.6904 -7.6904 1.4611 1.4611 1.5830 1.5830 2.0522 2.0522 2.2697 2.2697 2.8328 2.8328 2.9217 2.9217 6.4447 6.4447 8.3245 8.3245 10.4256 10.4256 10.6548 10.6548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2812 ( 8358 PWs) bands (ev): -40.9721 -40.9721 -40.9721 -40.9721 -40.8700 -40.8700 -40.8700 -40.8700 -40.2929 -40.2929 -40.2929 -40.2929 -7.7113 -7.7113 -7.7113 -7.7113 1.5322 1.5322 1.5341 1.5341 2.2317 2.2317 2.2329 2.2329 2.7325 2.7325 2.7329 2.7329 7.4400 7.4400 7.4431 7.4431 10.1995 10.1995 10.2000 10.2000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 8357 PWs) bands (ev): -40.9737 -40.9737 -40.9504 -40.9504 -40.8898 -40.8898 -40.8667 -40.8667 -40.2963 -40.2963 -40.2918 -40.2918 -7.6975 -7.6975 -7.6777 -7.6777 1.2290 1.2290 1.6799 1.6799 1.7041 1.7041 2.5515 2.5515 2.7172 2.7172 3.0277 3.0277 5.4206 5.4206 9.2987 9.2987 10.6955 10.6955 11.2342 11.2342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1406 ( 8367 PWs) bands (ev): -40.9709 -40.9709 -40.9547 -40.9547 -40.8855 -40.8855 -40.8695 -40.8695 -40.2957 -40.2957 -40.2925 -40.2925 -7.6940 -7.6940 -7.6800 -7.6800 1.3190 1.3190 1.6211 1.6211 1.7252 1.7252 2.5694 2.5694 2.6430 2.6430 2.8255 2.8255 6.0657 6.0657 8.6627 8.6627 10.2276 10.2276 10.6527 10.6527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2812 ( 8368 PWs) bands (ev): -40.9635 -40.9635 -40.9635 -40.9635 -40.8768 -40.8768 -40.8768 -40.8768 -40.2941 -40.2941 -40.2941 -40.2941 -7.6864 -7.6864 -7.6864 -7.6864 1.4726 1.4726 1.4759 1.4759 2.0208 2.0208 2.0240 2.0240 2.7823 2.7823 2.7827 2.7827 7.3601 7.3601 7.3637 7.3637 10.0899 10.0899 10.0903 10.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9353 ev ! total energy = -130.29230769 Ry Harris-Foulkes estimate = -130.29230769 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -52.89526042 Ry hartree contribution = 29.36441853 Ry xc contribution = -33.65638197 Ry ewald contribution = -73.10508383 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Li3N.save init_run : 2.14s CPU 2.20s WALL ( 1 calls) electrons : 27.56s CPU 27.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.88s CPU 1.91s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 23.59s CPU 23.93s WALL ( 9 calls) sum_band : 3.80s CPU 3.85s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.04s WALL ( 10 calls) newd : 0.09s CPU 0.10s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 570 calls) cegterg : 22.67s CPU 22.89s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.15s WALL ( 270 calls) addusdens : 0.07s CPU 0.07s WALL ( 9 calls) Called by *egterg: h_psi : 18.50s CPU 18.62s WALL ( 1010 calls) s_psi : 0.52s CPU 0.52s WALL ( 1010 calls) g_psi : 0.04s CPU 0.04s WALL ( 710 calls) cdiaghg : 3.11s CPU 3.19s WALL ( 980 calls) cegterg:over : 0.56s CPU 0.56s WALL ( 710 calls) cegterg:upda : 0.59s CPU 0.61s WALL ( 710 calls) cegterg:last : 0.19s CPU 0.20s WALL ( 270 calls) cdiaghg:chol : 0.19s CPU 0.21s WALL ( 980 calls) cdiaghg:inve : 0.06s CPU 0.07s WALL ( 980 calls) cdiaghg:para : 0.18s CPU 0.21s WALL ( 1960 calls) Called by h_psi: h_psi:vloc : 16.94s CPU 17.11s WALL ( 1010 calls) h_psi:vnl : 1.48s CPU 1.44s WALL ( 1010 calls) add_vuspsi : 0.62s CPU 0.59s WALL ( 1010 calls) General routines calbec : 1.12s CPU 1.09s WALL ( 1280 calls) fft : 0.04s CPU 0.06s WALL ( 186 calls) fftw : 18.94s CPU 19.27s WALL ( 125988 calls) Parallel routines fft_scatter : 6.17s CPU 6.26s WALL ( 126174 calls) PWSCF : 31.82s CPU 33.07s WALL This run was terminated on: 20:16:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=